methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate

C17H25NO2 — CID 43321992

IUPACmethyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-12-9-13(11-17(2,3)10-12)18-15-8-6-5-7-14(15)16(19)20-4/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyBXLDLPAYKJEQBJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.10
Rot. Bonds3

About methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate

methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate (PubChem CID 43321992) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
PubChem CID43321992
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-12-9-13(11-17(2,3)10-12)18-15-8-6-5-7-14(15)16(19)20-4/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyBXLDLPAYKJEQBJ-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
CID 115998672
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
CID 65084413
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
methyl 2-[(4-methylcycloheptyl)amino]benzoate
CID 65081177
N-methyl-2-[(3,3,5-trimethylcyclohexyl)amino]benzenesulfonamide
CID 43749905
methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 118310394
methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118310301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate (CID 43321992) is methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate is COC(=O)c1ccccc1NC1CC(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
The InChIKey is BXLDLPAYKJEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-13(11-17(2,3)10-12)18-15-8-6-5-7-14(15)16(19)20-4/h5-8,12-13,18H,9-11H2,1-4H3.
What are the key properties of methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate?
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate has a molecular weight of 275.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 43321992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).